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	hartrees
Energy at 0K	-703.254072
Energy at 298.15K	-703.261501
Nuclear repulsion energy	329.005436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3046	9.15
2	A	3179	3045	13.34
3	A	3147	3014	23.13
4	A	3147	3014	3.00
5	A	3052	2923	35.41
6	A	3050	2921	13.17
7	A	1544	1479	0.64
8	A	1536	1471	26.15
9	A	1527	1462	19.06
10	A	1518	1454	9.79
11	A	1474	1412	19.09
12	A	1466	1404	1.91
13	A	1179	1129	1.30
14	A	1178	1128	3.19
15	A	1148	1100	2.11
16	A	1148	1099	0.97
17	A	970	929	75.34
18	A	951	911	60.10
19	A	929	890	66.55
20	A	560	536	58.93
21	A	552	529	139.15
22	A	512	490	7.79
23	A	416	399	0.19
24	A	250	240	20.77
25	A	238	228	3.39
26	A	237	227	28.00
27	A	164	157	0.26
28	A	146	140	2.63
29	A	89	85	4.65
30	A	64	61	1.19

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	-0.897	-0.360
O2	-0.000	-1.027	1.252
O3	1.413	0.183	-0.750
O4	-1.412	0.183	-0.751
C5	1.889	1.024	0.345
C6	-1.890	1.023	0.345
H7	2.970	1.094	0.206
H8	-2.970	1.093	0.205
H9	1.431	2.015	0.282
H10	1.670	0.565	1.316
H11	-1.670	0.565	1.316
H12	-1.433	2.015	0.282

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.6166	1.8205	1.8205	2.7849	2.7850	3.6196	3.6193	3.3073	2.7808	2.7806	3.3081
O2	1.6166		2.7327	2.7326	2.9321	2.9319	3.7964	3.7957	3.4987	2.3079	2.3074	3.4992
O3	1.8205	2.7327		2.8256	1.4611	3.5802	2.0413	4.5776	2.1032	2.1171	3.7309	3.5390
O4	1.8205	2.7326	2.8256		3.5792	1.4612	4.5767	2.0414	3.5369	3.7307	2.1172	2.1031
C5	2.7849	2.9321	1.4611	3.5792		3.7795	1.0914	4.8621	1.0936	1.0961	3.7177	3.4677
C6	2.7850	2.9319	3.5802	1.4612	3.7795		4.8621	1.0914	3.4668	3.7182	1.0961	1.0936
H7	3.6196	3.7964	2.0413	4.5767	1.0914	4.8621		5.9397	1.7943	1.7899	4.7998	4.4985
H8	3.6193	3.7957	4.5776	2.0414	4.8621	1.0914	5.9397		4.4978	4.8001	1.7898	1.7942
H9	3.3073	3.4987	2.1032	3.5369	1.0936	3.4668	1.7943	4.4978		1.7967	3.5763	2.8644
H10	2.7808	2.3079	2.1171	3.7307	1.0961	3.7182	1.7899	4.8001	1.7967		3.3396	3.5775
H11	2.7806	2.3074	3.7309	2.1172	3.7177	1.0961	4.7998	1.7898	3.5763	3.3396		1.7967
H12	3.3081	3.4992	3.5390	2.1031	3.4677	1.0936	4.4985	1.7942	2.8644	3.5775	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	115.691	S1	O4	C6	115.699
O2	S1	O3	105.169	O2	S1	O4	105.167
O3	S1	O4	101.803	O3	C5	H7	105.284
O3	C5	H9	109.992	O3	C5	H10	110.964
O4	C6	H8	105.291	O4	C6	H11	110.966
O4	C6	H12	109.984	H7	C5	H9	110.405
H7	C5	H10	109.815	H8	C6	H11	109.814
H8	C6	H12	110.405	H9	C5	H10	110.277
H11	C6	H12	110.278

All results from a given calculation for C₂H₆O₃S (Sulfurous acid, dimethyl ester)

using model chemistry: B3PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	1.143
2	O	-0.635
3	O	-0.575
4	O	-0.575
5	C	-0.279
6	C	-0.279
7	H	0.205
8	H	0.205
9	H	0.181
10	H	0.213
11	H	0.213
12	H	0.181

	x	y	z	Total
	-0.001	1.831	0.887	2.034
CHELPG
AIM
ESP

<r²>	202.947
(<r²>)^1/2	14.246

All results from a given calculation for C2H6O3S (Sulfurous acid, dimethyl ester)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₂H₆O₃S (Sulfurous acid, dimethyl ester)